2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole

C31H26BNO2S — CID 140889232

About 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole

2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole (PubChem CID 140889232) has the molecular formula C31H26BNO2S and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole
• PubChem CID: 140889232
• Molecular Formula: C31H26BNO2S
• Molecular Weight: 487.43 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole
• SMILES: CC1(C)N=C(c2ccc(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)cc2)SC1(C)C
• InChI: InChI=1S/C31H26BNO2S/c1-30(2)31(3,4)36-29(33-30)20-15-13-19(14-16-20)21-17-26-28-27(18-21)35-25-12-8-6-10-23(25)32(28)22-9-5-7-11-24(22)34-26/h5-18H,1-4H3
• InChIKey: ZMWNDQNMBCCLKA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 30.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole?

The IUPAC name of 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole (CID 140889232) is 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole.

What is the SMILES notation for 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole?

The canonical SMILES for 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole is CC1(C)N=C(c2ccc(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)cc2)SC1(C)C.

What is the InChIKey of 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole?

The InChIKey is ZMWNDQNMBCCLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BNO2S/c1-30(2)31(3,4)36-29(33-30)20-15-13-19(14-16-20)21-17-26-28-27(18-21)35-25-12-8-6-10-23(25)32(28)22-9-5-7-11-24(22)34-26/h5-18H,1-4H3.

What are the key properties of 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole?

2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole has a molecular weight of 487.43 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole is sourced from PubChem (CID 140889232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).